GENERAL INFO

Title: 000146893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -595.256883514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6568 2.0367 0.0517 2.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3183 -73.1054 -94.8669 -0.7444 -0.0827 0.2815

JOB |

Energies

Energy Value Units
SCF Done: -595.256884646 Eh
Zero-point correction 0.228008 Eh
Thermal correction to Energy 0.240733 Eh
Thermal correction to Enthalpy 0.241677 Eh
Thermal correction to Gibbs Free Energy 0.188248 Eh
Sum of electronic and zero-point Energies -595.028877 Eh
Sum of electronic and thermal Energies -595.016151 Eh
Sum of electronic and thermal Enthalpies -595.015207 Eh
Sum of electronic and thermal Free Energies -595.068637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6619 2.0356 0.0211 2.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4024 -73.3324 -94.8704 -0.8924 -0.0525 -0.0457

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